N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide

C26H32F4N4O2 — CID 155347429

IUPACN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1)c1cccnc1C(F)F
InChIInChI=1S/C26H32F4N4O2/c27-22(28)16-36-23-8-5-18-10-14-34(15-11-21(18)33-23)13-9-17-3-6-19(7-4-17)32-26(35)20-2-1-12-31-24(20)25(29)30/h1-2,5,8,12,17,19,22,25H,3-4,6-7,9-11,13-16H2,(H,32,35)
InChIKeyWWGZVJLTFFUDLI-UHFFFAOYSA-N
MW508.56 g/mol
LogP4.84
Rot. Bonds9

About N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide

N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide (PubChem CID 155347429) has the molecular formula C26H32F4N4O2 and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide
PubChem CID155347429
Molecular FormulaC26H32F4N4O2
Molecular Weight508.56 g/mol
Exact Mass508.25
IUPAC NameN-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide
SMILESO=C(NC1CCC(CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1)c1cccnc1C(F)F
InChIInChI=1S/C26H32F4N4O2/c27-22(28)16-36-23-8-5-18-10-14-34(15-11-21(18)33-23)13-9-17-3-6-19(7-4-17)32-26(35)20-2-1-12-31-24(20)25(29)30/h1-2,5,8,12,17,19,22,25H,3-4,6-7,9-11,13-16H2,(H,32,35)
InChIKeyWWGZVJLTFFUDLI-UHFFFAOYSA-N
XLogP4.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide (CID 155347429) is N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide is O=C(NC1CCC(CCN2CCc3ccc(OCC(F)F)nc3CC2)CC1)c1cccnc1C(F)F.
What is the InChIKey of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide?
The InChIKey is WWGZVJLTFFUDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N4O2/c27-22(28)16-36-23-8-5-18-10-14-34(15-11-21(18)33-23)13-9-17-3-6-19(7-4-17)32-26(35)20-2-1-12-31-24(20)25(29)30/h1-2,5,8,12,17,19,22,25H,3-4,6-7,9-11,13-16H2,(H,32,35).
What are the key properties of N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide?
N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide has a molecular weight of 508.56 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-2-(difluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 155347429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).